data_DJE # _chem_comp.id DJE _chem_comp.name "2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H13 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;alpha-D-2-N-acetylgalactosaminuronic acid; 2-acetamido-2-deoxy-alpha-D-galacturonic acid; 2-acetamido-2-deoxy-D-galacturonic acid; 2-acetamido-2-deoxy-galacturonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-18 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 235.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FI2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 DJE "alpha-D-2-N-acetylgalactosaminuronic acid" PDB ? 2 DJE "2-acetamido-2-deoxy-alpha-D-galacturonic acid" PDB ? 3 DJE "2-acetamido-2-deoxy-D-galacturonic acid" PDB ? 4 DJE "2-acetamido-2-deoxy-galacturonic acid" PDB ? # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal DJE C11 C11 C 0 1 N N N -5.171 24.493 38.202 4.834 0.194 -0.149 C11 DJE 1 DJE C10 C10 C 0 1 N N N -3.833 24.916 37.579 3.417 0.233 0.363 C10 DJE 2 DJE O10 O10 O 0 1 N N N -3.196 24.157 36.852 3.185 0.650 1.478 O10 DJE 3 DJE N2 N2 N 0 1 N N N -3.439 26.133 37.892 2.406 -0.196 -0.420 N2 DJE 4 DJE O1 O1 O 0 1 N Y N -3.350 28.473 36.315 0.491 1.526 -1.572 O1 DJE 5 DJE C2 C2 C 0 1 N N R -2.166 26.666 37.377 1.029 -0.158 0.077 C2 DJE 6 DJE C3 C3 C 0 1 N N R -1.558 27.639 38.415 0.190 -1.208 -0.658 C3 DJE 7 DJE O3 O3 O 0 1 N N N -1.239 26.925 39.556 0.697 -2.513 -0.368 O3 DJE 8 DJE C4 C4 C 0 1 N N R -0.306 28.314 37.888 -1.263 -1.107 -0.186 C4 DJE 9 DJE O4 O4 O 0 1 N N N 0.822 27.373 37.850 -1.335 -1.410 1.208 O4 DJE 10 DJE C5 C5 C 0 1 N N S -0.628 28.960 36.529 -1.772 0.316 -0.429 C5 DJE 11 DJE C6 C6 C 0 1 N N N 0.579 29.600 35.892 -3.183 0.440 0.086 C6 DJE 12 DJE O6A O6B O 0 1 N N N 0.903 29.291 34.699 -3.425 1.177 1.013 O6A DJE 13 DJE O6B O6A O 0 1 N N N 1.185 30.484 36.567 -4.171 -0.267 -0.484 O6B DJE 14 DJE O5 O5 O 0 1 N N N -1.247 28.011 35.585 -0.931 1.245 0.257 O5 DJE 15 DJE C1 C1 C 0 1 N N S -2.439 27.355 36.050 0.431 1.229 -0.176 C1 DJE 16 DJE H1A H1 H 0 1 N N N -5.413 23.467 37.889 4.914 0.811 -1.044 H1A DJE 17 DJE H2A H2 H 0 1 N N N -5.094 24.534 39.299 5.507 0.578 0.618 H2A DJE 18 DJE H3A H3 H 0 1 N N N -5.965 25.176 37.865 5.105 -0.833 -0.390 H3A DJE 19 DJE H4A H4 H 0 1 N N N -4.010 26.701 38.485 2.591 -0.529 -1.312 H4A DJE 20 DJE HO1 H5 H 0 1 N Y N -4.180 28.137 36.632 0.128 2.391 -1.806 HO1 DJE 21 DJE H2 H6 H 0 1 N N N -1.459 25.840 37.213 1.021 -0.369 1.147 H2 DJE 22 DJE H3 H7 H 0 1 N N N -2.306 28.413 38.641 0.240 -1.028 -1.732 H3 DJE 23 DJE HO3 H8 H 0 1 N Y N -0.864 27.511 40.203 0.212 -3.228 -0.802 HO3 DJE 24 DJE H4 H9 H 0 1 N N N -0.050 29.127 38.584 -1.878 -1.814 -0.745 H4 DJE 25 DJE HO4 H10 H 0 1 N Y N 0.965 27.014 38.718 -2.229 -1.365 1.575 HO4 DJE 26 DJE H5 H11 H 0 1 N N N -1.357 29.761 36.722 -1.755 0.531 -1.497 H5 DJE 27 DJE HO6B H12 H 0 0 N N N 1.888 30.854 36.046 -5.059 -0.155 -0.119 HO6B DJE 28 DJE H1 H13 H 0 1 N N N -2.850 26.651 35.311 0.998 1.976 0.380 H1 DJE 29 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal DJE O6A C6 DOUB N N 1 DJE O5 C1 SING N N 2 DJE O5 C5 SING N N 3 DJE C6 C5 SING N N 4 DJE C6 O6B SING N N 5 DJE C1 O1 SING N N 6 DJE C1 C2 SING N N 7 DJE C5 C4 SING N N 8 DJE O10 C10 DOUB N N 9 DJE C2 N2 SING N N 10 DJE C2 C3 SING N N 11 DJE C10 N2 SING N N 12 DJE C10 C11 SING N N 13 DJE O4 C4 SING N N 14 DJE C4 C3 SING N N 15 DJE C3 O3 SING N N 16 DJE C11 H1A SING N N 17 DJE C11 H2A SING N N 18 DJE C11 H3A SING N N 19 DJE N2 H4A SING N N 20 DJE O1 HO1 SING N N 21 DJE C2 H2 SING N N 22 DJE C3 H3 SING N N 23 DJE O3 HO3 SING N N 24 DJE C4 H4 SING N N 25 DJE O4 HO4 SING N N 26 DJE C5 H5 SING N N 27 DJE O6B HO6B SING N N 28 DJE C1 H1 SING N N 29 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor DJE InChI InChI 1.03 "InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8+/m1/s1" DJE InChIKey InChI 1.03 KSOXQRPSZKLEOR-BFHATVPZSA-N DJE SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1O)C(O)=O" DJE SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(O)=O" DJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O)O" DJE SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O" # _pdbx_chem_comp_identifier.comp_id DJE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R},4~{R},5~{R},6~{S})-5-acetamido-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support DJE "CARBOHYDRATE ISOMER" D PDB ? DJE "CARBOHYDRATE RING" pyranose PDB ? DJE "CARBOHYDRATE ANOMER" alpha PDB ? DJE "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJE "Create component" 2018-01-18 EBI DJE "Initial release" 2018-05-02 RCSB DJE "Other modification" 2020-07-03 RCSB DJE "Modify name" 2020-07-17 RCSB DJE "Modify synonyms" 2020-07-17 RCSB DJE "Modify internal type" 2020-07-17 RCSB DJE "Modify linking type" 2020-07-17 RCSB DJE "Modify atom id" 2020-07-17 RCSB DJE "Modify component atom id" 2020-07-17 RCSB DJE "Modify leaving atom flag" 2020-07-17 RCSB ##